(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide

C17H8F17N3O3 — CID 99689364

IUPAC(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c(NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C17H8F17N3O3/c1-37-7-5-3-2-4-6(7)35-9(37)36-8(38)10(18,13(22,23)24)39-17(33,34)12(21,15(28,29)30)40-16(31,32)11(19,20)14(25,26)27/h2-5H,1H3,(H,35,36,38)/t10-,12+/m1/s1
InChIKeyHXRUUQLDAKKLKH-PWSUYJOCSA-N
MW625.24 g/mol
LogP6.38
Rot. Bonds8

About (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide

(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide (PubChem CID 99689364) has the molecular formula C17H8F17N3O3 and a molecular weight of 625.24 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide
PubChem CID99689364
Molecular FormulaC17H8F17N3O3
Molecular Weight625.24 g/mol
Exact Mass625.03
IUPAC Name(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c(NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21
InChIInChI=1S/C17H8F17N3O3/c1-37-7-5-3-2-4-6(7)35-9(37)36-8(38)10(18,13(22,23)24)39-17(33,34)12(21,15(28,29)30)40-16(31,32)11(19,20)14(25,26)27/h2-5H,1H3,(H,35,36,38)/t10-,12+/m1/s1
InChIKeyHXRUUQLDAKKLKH-PWSUYJOCSA-N
XLogP6.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.24
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide
CID 99689362
phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 95240524
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methyl-2-pyridinyl)propanamide
CID 71672267
1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
CID 22750746
2-methyl-2-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 83841073
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 162812285
1-methyl-N-(1-methylbenzimidazol-2-yl)triazole-4-carboxamide
CID 110471540
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532
2,5-dimethyl-N-(1-methylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 19481245
2,4-dimethyl-N-(1-methylbenzimidazol-2-yl)-1,3-oxazole-5-carboxamide
CID 10333328
(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163055071

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide?
The IUPAC name of (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide (CID 99689364) is (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide?
The canonical SMILES for (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide is Cn1c(NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21.
What is the InChIKey of (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide?
The InChIKey is HXRUUQLDAKKLKH-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H8F17N3O3/c1-37-7-5-3-2-4-6(7)35-9(37)36-8(38)10(18,13(22,23)24)39-17(33,34)12(21,15(28,29)30)40-16(31,32)11(19,20)14(25,26)27/h2-5H,1H3,(H,35,36,38)/t10-,12+/m1/s1.
What are the key properties of (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide?
(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide has a molecular weight of 625.24 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 99689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).